2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile

C23H21N5O3 — CID 11327482

IUPAC2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetonitrile
SMILESCOC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)CC#N
InChIInChI=1S/C23H21N5O3/c1-29-19-12-17(13-20(30-2)21(19)31-3)26-23-25-14-16-8-10-28(22(16)27-23)18-6-4-5-15(11-18)7-9-24/h4-6,8,10-14H,7H2,1-3H3,(H,25,26,27)
InChIKeyLPQTYKOOCPZADK-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.70
Rot. Bonds7

About 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile

2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile (PubChem CID 11327482) has the molecular formula C23H21N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile
PubChem CID11327482
Molecular FormulaC23H21N5O3
Molecular Weight415.40 g/mol
Exact Mass415.16
IUPAC Name2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetonitrile
SMILESCOC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)CC#N
InChIInChI=1S/C23H21N5O3/c1-29-19-12-17(13-20(30-2)21(19)31-3)26-23-25-14-16-8-10-28(22(16)27-23)18-6-4-5-15(11-18)7-9-24/h4-6,8,10-14H,7H2,1-3H3,(H,25,26,27)
InChIKeyLPQTYKOOCPZADK-UHFFFAOYSA-N
XLogP3.70
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity614

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile with MolForge

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Related Compounds

2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
CID 447815
N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 9822610
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
7-[(3,4,5-Trimethoxyphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 456183
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 456204
2,4-Disubstituted Pyrimidine 2h
CID 5329421
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
Keratinocyte Differentiation Inducer
CID 11453158
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
N-[(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-yl)methyl]-N-(3,4,5-trimethoxyphenyl)formamide
CID 456217
3-{6-[(3,4,5-Trimethoxyphenyl)amino]pyrazin-2-yl}benzonitrile
CID 11624721

Frequently Asked Questions

What is the IUPAC name of 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile?
The IUPAC name of 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile (CID 11327482) is 2-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile?
The canonical SMILES for 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile is COC1=CC(=CC(=C1OC)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC(=C4)CC#N.
What is the InChIKey of 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile?
The InChIKey is LPQTYKOOCPZADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-29-19-12-17(13-20(30-2)21(19)31-3)26-23-25-14-16-8-10-28(22(16)27-23)18-6-4-5-15(11-18)7-9-24/h4-6,8,10-14H,7H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile?
2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile has a molecular weight of 415.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)acetonitrile is sourced from PubChem (CID 11327482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).